coleygroup/molpal
active learning for accelerated high-throughput virtual screening
Jupyter NotebookMIT
Issues
- 0
OOM Errors when running EnamineHTS_single_batch.ini on a machine with RTX3090
#51 opened by WangyangBit - 1
- 0
- 2
[QUESTION]: Small dataset for training
#49 opened by varys50 - 1
[BUG]: unable to run molpal in docking objective
#45 opened by BlankSama - 0
[QUESTION]: Basic MolPal usage
#48 opened by Tonylac77 - 1
[QUESTION]: training dataloader is currently defined with shuffle=False. Is this intentional?
#38 opened by coparks2012 - 3
[QUESTION]: Are docking scores for 2.1 million member HTS Collection (“Enamine HTS”) against 4UNN PBB available?
#42 opened by JSLJ23 - 1
standalone code?
#2 opened by abazabaaa - 1
- 6
[QUESTION]:
#31 opened by spalgit - 4
[BUG]:
#39 opened by coparks2012 - 2
how to handle tautomers?
#32 opened by likun1212 - 1
what's your take on random sampling?
#30 opened by likun1212 - 1
molpal crush due to invalid smiles
#25 opened by likun1212 - 5
test on in-house data, result is bad
#22 opened by likun1212 - 1
can you please provide an example config file that use docking rather than lookup?
#23 opened by likun1212 - 0
bug in fingerprints.py
#19 opened by likun1212 - 3
Fingerprints not generating
#18 opened by cgseitz - 7
docking for objectives
#17 opened by fdaqin-v - 14
Bug in explorer
#15 opened by rebirthjin - 3
Y_pred.npy file
#16 opened by albertma-evotec - 5
unable to reproduce results
#14 opened by albertma-evotec - 3
MPN model error
#11 opened by rebirthjin - 4
- 2
Question for command
#3 opened by rebirthjin - 3
Suggest_next_molecule
#1 opened by lcollia